(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid

C22H24N2O6 — CID 110160254

IUPAC(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2ccccc2OCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-14(25)23-17-11-18(22(28)29)24(21(17)15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)30-13-20(26)27/h2-10,17-18,21H,11-13H2,1H3,(H,23,25)(H,26,27)(H,28,29)/t17-,18+,21+/m1/s1
InChIKeyMZUWEICEQYPVGA-LQWHRVPQSA-N
MW412.44 g/mol
LogP2.05
Rot. Bonds8

About (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid

(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 110160254) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID110160254
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2ccccc2OCC(=O)O)[C@H]1c1ccccc1
InChIInChI=1S/C22H24N2O6/c1-14(25)23-17-11-18(22(28)29)24(21(17)15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)30-13-20(26)27/h2-10,17-18,21H,11-13H2,1H3,(H,23,25)(H,26,27)(H,28,29)/t17-,18+,21+/m1/s1
InChIKeyMZUWEICEQYPVGA-LQWHRVPQSA-N
XLogP2.05
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(hydrazinylmethyl)phenoxy]acetic acid
CID 130403139
2-[2-(anilinomethyl)phenoxy]acetic acid
CID 126116290
(2S,4S,5S)-4-acetamido-1-[2-[(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)amino]-2-oxoethyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 110152453
2-[2-[[(4R)-4-phenylazepan-1-yl]methyl]phenoxy]acetic acid
CID 99946154
2-[2-[(2-hydroxyethylamino)methyl]phenoxy]acetic acid
CID 57411892
2-[2-[(2R,4S,6S)-4-acetamido-6-phenyloxan-2-yl]-5-fluorophenoxy]acetic acid
CID 110166476
2-[[2-(carboxymethoxy)phenyl]methylamino]-3-methylbutanoic acid
CID 102535695
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
(2S,4S,5S)-4-acetamido-1-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N,N-dimethyl-5-phenylpyrrolidine-2-carboxamide
CID 110076483
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-[2-(aminomethyl)phenoxy]acetic acid
CID 15103326
N-[1-[(2-ethoxyphenyl)methyl]-3-(hydroxymethyl)piperidin-4-yl]acetamide
CID 156602331

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 110160254) is (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(=O)N[C@@H]1C[C@@H](C(=O)O)N(Cc2ccccc2OCC(=O)O)[C@H]1c1ccccc1.
What is the InChIKey of (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MZUWEICEQYPVGA-LQWHRVPQSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14(25)23-17-11-18(22(28)29)24(21(17)15-7-3-2-4-8-15)12-16-9-5-6-10-19(16)30-13-20(26)27/h2-10,17-18,21H,11-13H2,1H3,(H,23,25)(H,26,27)(H,28,29)/t17-,18+,21+/m1/s1.
What are the key properties of (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-4-acetamido-1-[[2-(carboxymethoxy)phenyl]methyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 110160254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).